ACCESSION: MSBNK-Univ_Connecticut-CO000480
RECORD_TITLE: Theobromine; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Theobromine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₈N₄O₂
CH$EXACT_MASS: 180.06473
CH$SMILES: [H]C([H])([H])N(C(=O)2)c(n1)c(C(=O)N([H])2)n(C([H])([H])[H])c([H])1
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
CH$LINK: PUBCHEM CID:5429
CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9026132

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 181.07267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-9000000000-b8b687b3b9ae3c76bc63
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0143 306.413 31
  54.0268 463.731 46
  55.0372 141.677 14
  56.0483 678.787 68
  65.0166 114.891 11
  66.0201 1780.376 178
  67.0282 10000 999
  68.0362 4505.756 450
  69.007 137.676 14
  69.0451 2404.531 240
  69.992 306.961 31
  70.0283 105.847 11
  79.0258 767.586 77
  80.0272 217.248 22
  81.0425 834.095 83
  82.0541 254.888 25
  83.024 101.316 10
  83.0611 424.265 42
  92.0228 219.075 22
  93.0056 117.997 12
  93.03 631.281 63
  94.0419 1701.809 170
  95.0461 665.083 66
  107.0339 432.487 43
  108.0567 266.399 27
  120.0429 154.888 15
  121.0477 153.974 15
  122.0604 821.67 82
  123.0438 480.724 48
  148.0348 106.742 11
//